methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride

C17H18Cl2FNO4S — CID 171618095

IUPACmethyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride
SMILESCOC(=O)C(c1ccccc1)C(N)CS(=O)(=O)c1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C17H17ClFNO4S.ClH/c1-24-17(21)16(11-5-3-2-4-6-11)15(20)10-25(22,23)12-7-8-14(19)13(18)9-12;/h2-9,15-16H,10,20H2,1H3;1H
InChIKeyBEPCKECCIVXHBF-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.96
Rot. Bonds6

About methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride

methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride (PubChem CID 171618095) has the molecular formula C17H18Cl2FNO4S and a molecular weight of 422.31 g/mol. Its IUPAC name is methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride
PubChem CID171618095
Molecular FormulaC17H18Cl2FNO4S
Molecular Weight422.31 g/mol
Exact Mass421.03
IUPAC Namemethyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride
SMILESCOC(=O)C(c1ccccc1)C(N)CS(=O)(=O)c1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C17H17ClFNO4S.ClH/c1-24-17(21)16(11-5-3-2-4-6-11)15(20)10-25(22,23)12-7-8-14(19)13(18)9-12;/h2-9,15-16H,10,20H2,1H3;1H
InChIKeyBEPCKECCIVXHBF-UHFFFAOYSA-N
XLogP2.96
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid
CID 65443416
1-(3-chloro-4-fluorophenyl)sulfonylbutan-2-amine
CID 64673553
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
2-(3-chloro-4-fluorophenyl)sulfonyl-1-(4-methylphenyl)ethanamine
CID 64675130
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-phenylacetamide
CID 51291589
methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 3825088
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
methyl 4-[[(2R)-2-amino-2-phenylethyl]sulfamoyl]-2-chlorobenzoate
CID 124687144
2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid
CID 66877737
methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 60602682
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride?
The IUPAC name of methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride (CID 171618095) is methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride is COC(=O)C(c1ccccc1)C(N)CS(=O)(=O)c1ccc(F)c(Cl)c1.Cl.
What is the InChIKey of methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride?
The InChIKey is BEPCKECCIVXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S.ClH/c1-24-17(21)16(11-5-3-2-4-6-11)15(20)10-25(22,23)12-7-8-14(19)13(18)9-12;/h2-9,15-16H,10,20H2,1H3;1H.
What are the key properties of methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride?
methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride has a molecular weight of 422.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride is sourced from PubChem (CID 171618095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).